(5R)-2-Amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one
| Internal ID | 7ae75a87-a88d-4294-9328-b7899bb17dce |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (5R)-2-amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N=C(O3)N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C[C@@H]3C(=O)N=C(O3)N |
| InChI | InChI=1S/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/t10-/m1/s1 |
| InChI Key | FGTZCVGIFPOOSE-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.23 g/mol |
| Exact Mass | 229.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 80.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (5R)-2-Amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one |
| NCGC00380100-01!(5R)-2-amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.5491 | 54.91% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4095 | 40.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9582 | 95.82% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6040 | 60.40% |
| P-glycoprotein inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein substrate | - | 0.7630 | 76.30% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | - | 0.8134 | 81.34% |
| CYP2C19 inhibition | - | 0.7489 | 74.89% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.5305 | 53.05% |
| CYP2C8 inhibition | - | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.7927 | 79.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9733 | 97.33% |
| Skin irritation | - | 0.7990 | 79.90% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4531 | 45.31% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5536 | 55.36% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.5198 | 51.98% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | - | 0.5114 | 51.14% |
| Thyroid receptor binding | - | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.6150 | 61.50% |
| Aromatase binding | + | 0.8183 | 81.83% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.9016 | 90.16% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.56% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.06% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.23% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.28% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.68% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.82% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.07% | 98.59% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.76% | 82.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.40% | 94.73% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.49% | 80.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.28% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
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compound!
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